4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

C14H16N4O3S — CID 3228135

IUPAC4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1c(SCC2CCCO2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3S/c1-17-13(10-4-6-11(7-5-10)18(19)20)15-16-14(17)22-9-12-3-2-8-21-12/h4-7,12H,2-3,8-9H2,1H3
InChIKeyXRXJOZFMPRCLTD-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.66
Rot. Bonds5

About 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 3228135) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID3228135
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1c(SCC2CCCO2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O3S/c1-17-13(10-4-6-11(7-5-10)18(19)20)15-16-14(17)22-9-12-3-2-8-21-12/h4-7,12H,2-3,8-9H2,1H3
InChIKeyXRXJOZFMPRCLTD-UHFFFAOYSA-N
XLogP2.66
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2193950
2-[[4-(2-Methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3228134
3-benzyl-4-ethyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 1319415
N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 3228105
2-{[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 746293
4-(2-Methylpropyl)-3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 172434487
3-Ethylsulfanyl-4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazole
CID 172436490
4-Ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319783
1-Methyl-5-methylthio-3-(4-nitrophenyl)-1,2,4-triazole
CID 726144
ethyl 2-{[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 746291

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 3228135) is 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is Cn1c(SCC2CCCO2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is XRXJOZFMPRCLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-17-13(10-4-6-11(7-5-10)18(19)20)15-16-14(17)22-9-12-3-2-8-21-12/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 320.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3228135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).